2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate

C25H29NO2 — CID 163749358

IUPAC2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1C(C#N)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NO2/c1-3-5-12-19(4-2)18-28-24(27)23-22(17-26)25(23,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19,22-23H,3-5,12,18H2,1-2H3
InChIKeyLOQYCJBEFFJJID-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.50
Rot. Bonds9

About 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate

2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate (PubChem CID 163749358) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
PubChem CID163749358
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1C(C#N)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NO2/c1-3-5-12-19(4-2)18-28-24(27)23-22(17-26)25(23,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19,22-23H,3-5,12,18H2,1-2H3
InChIKeyLOQYCJBEFFJJID-UHFFFAOYSA-N
XLogP5.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl (E)-3-(6-cyano-5,5-diphenylcyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 134563712
2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
CID 118643464
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
CID 70857192
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate?
The IUPAC name of 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate (CID 163749358) is 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate is CCCCC(CC)COC(=O)C1C(C#N)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate?
The InChIKey is LOQYCJBEFFJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-3-5-12-19(4-2)18-28-24(27)23-22(17-26)25(23,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19,22-23H,3-5,12,18H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate?
2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 163749358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).